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CAS 2090450-64-7 Benzoic acid, 2-bromo-4-iodo-5-methoxy- molecular structure lightbox
CAS RN: 2090450-64-7

Benzoic acid, 2-bromo-4-iodo-5-methoxy-

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250804 100mg Out of stock Inquiry
Batchno.20260604 250mg Out of stock Inquiry
  • Product code: starshine_CAS2090450-64-7
  • Purity/Analytical Methods: >99.0%
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2090450-64-7 / 2-bromo-4-iodo-5-methoxybenzoic acid

Standard CAS: 2090450-64-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2090450-64-7
Multi CAS
No
Molecular Formula
C8H6BrIO3
Molecular Weight
356.940000
Exact Mass
355.854500
SMILES
COC1=C(C=C(C(=C1)C(=O)O)Br)I
InChI
InChI=1S/C8H6BrIO3/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKey
ZKNQAVXBECJEON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.37
TPSA
46.53

LogP / Solubility

WLOGP
2.76
MLOGP
2.45
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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